UCSF

ZINC01545034

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 28 No

Popular Name: SM-3997 SM-3997

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112457-95-1 , 87760-53-0 , [112457-95-1]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 12.37 -42.59 1 7 1 71 384.504 6 ↓
Mid Mid (pH 6-8) 1.74 10.15 -11.84 0 7 0 70 383.496 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 25 0.38 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 1260 0.29 Binding ≤ 10μM
DRD2-16-E Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic Eukaryotes 460 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 28 0.38 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 7.2 0.41 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.1 0.50 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 32 0.37 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 1260 0.29 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 28 0.38 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 7.2 0.41 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.1 0.50 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 32 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
Serotonin receptors

Analogs ( Draw Identity 99% 90% 80% 70% )